6-bromo-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 34387
• Molecular Formular: C12H12BrN
• Molecular Mass: 250.13438
• Monoisotopic Mass: 249.01531139
• SMILES: c1(ccc2[nH]c3c(c2c1)CCCC3)Br
• Canonical SMILES: Brc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C12H12BrN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2
• InChIKey: SGYJGCFMAGWFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-bromo-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 6-Bromo-2,3,4,9-tetrahydro-1H-carbazole

Database IDs

• CAS Number: 21865-50-9
• MDL Number: MFCD00094989
• PubChem SID: 160997694
• PubChem CID: 268877

CALCULATED PROPERTIES

• Acid pKa: 17.191944
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.0571084
• LogD (pH = 7.4): 4.0571084
• Log P: 4.0571084
• Molar Refractivity: 62.281 cm^3
• Polarizability: 24.669075 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds